4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C36H39F3N10O2S — CID 159962037

IUPAC4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(NCc2ccc(C(F)(F)F)cc2)c2ncccc2n1.CC(C)Nc1nc(NCc2ccc(S(C)(=O)=O)cc2)c2ncccc2n1
InChIInChI=1S/C18H18F3N5.C18H21N5O2S/c1-11(2)24-17-25-14-4-3-9-22-15(14)16(26-17)23-10-12-5-7-13(8-6-12)18(19,20)21;1-12(2)21-18-22-15-5-4-10-19-16(15)17(23-18)20-11-13-6-8-14(9-7-13)26(3,24)25/h3-9,11H,10H2,1-2H3,(H2,23,24,25,26);4-10,12H,11H2,1-3H3,(H2,20,21,22,23)
InChIKeyODLNJSOOFWFHDH-UHFFFAOYSA-N
MW732.84 g/mol
LogP7.34
Rot. Bonds11

About 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 159962037) has the molecular formula C36H39F3N10O2S and a molecular weight of 732.84 g/mol. Its IUPAC name is 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID159962037
Molecular FormulaC36H39F3N10O2S
Molecular Weight732.84 g/mol
Exact Mass732.29
IUPAC Name4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(NCc2ccc(C(F)(F)F)cc2)c2ncccc2n1.CC(C)Nc1nc(NCc2ccc(S(C)(=O)=O)cc2)c2ncccc2n1
InChIInChI=1S/C18H18F3N5.C18H21N5O2S/c1-11(2)24-17-25-14-4-3-9-22-15(14)16(26-17)23-10-12-5-7-13(8-6-12)18(19,20)21;1-12(2)21-18-22-15-5-4-10-19-16(15)17(23-18)20-11-13-6-8-14(9-7-13)26(3,24)25/h3-9,11H,10H2,1-2H3,(H2,23,24,25,26);4-10,12H,11H2,1-3H3,(H2,20,21,22,23)
InChIKeyODLNJSOOFWFHDH-UHFFFAOYSA-N
XLogP7.34
TPSA159.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.84
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[[[6-(6-Fluoro-3-pyridyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 49773659
5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine
CID 166633799
2-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456715
4-[[[4-[(1-Cyanocyclopropyl)amino]-6-(6-fluoro-3-pyridyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 70693846
2-N-methyl-4-N-[(4-methylsulfonylphenyl)methyl]-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 118716416
N-(3-methylsulfonylphenyl)-8-pyridin-4-yl-1,5-naphthyridin-2-amine
CID 145962651
7-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155566377
6-(5-methyl-2-pyridinyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 25033013
US10450297, Example 25
CID 57584771
7-(3-methylsulfonylpyridin-2-yl)-2-propan-2-yl-N-[6-(trifluoromethyl)pyridin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972659
5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine
CID 59548202
2,4-difluoro-N-[2-methyl-5-[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide
CID 118302650

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 159962037) is 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is CC(C)Nc1nc(NCc2ccc(C(F)(F)F)cc2)c2ncccc2n1.CC(C)Nc1nc(NCc2ccc(S(C)(=O)=O)cc2)c2ncccc2n1.
What is the InChIKey of 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is ODLNJSOOFWFHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5.C18H21N5O2S/c1-11(2)24-17-25-14-4-3-9-22-15(14)16(26-17)23-10-12-5-7-13(8-6-12)18(19,20)21;1-12(2)21-18-22-15-5-4-10-19-16(15)17(23-18)20-11-13-6-8-14(9-7-13)26(3,24)25/h3-9,11H,10H2,1-2H3,(H2,23,24,25,26);4-10,12H,11H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 732.84 g/mol, XLogP of 7.34, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methylsulfonylphenyl)methyl]-2-N-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;2-N-propan-2-yl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 159962037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).